1-fluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 7969
• Molecular Formular: C7H4F4
• Molecular Mass: 164.1002728
• Monoisotopic Mass: 164.02491301
• SMILES: Fc1ccc(cc1)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
• InChIKey: UNNNAIWPDLRVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-4-(trifluoromethyl)benzene
• Synonyms: 4-Fluorobenzotrifluoride 99%; 4-Fluorobenzotrifluoride; α,α,α,4-Tetrafluorotoluene; 4-Fluorobenzotrifluoride; alpha,alpha,alpha,4-Tetrafluorotoluene; 1-fluoro-4-(trifluoromethyl)benzene; α,α,α,4-四氟甲苯; 对氟三氟甲苯; 4-氟三氟甲苯

Database IDs

• CAS Number: 402-44-8
• EC Number: 206-944-1
• MDL Number: MFCD00000399
• Beilstein Number: 1909390
• PubChem SID: 24851687; 160971276
• PubChem CID: 67873

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9937963
• LogD (pH = 7.4): 2.9937963
• Log P: 2.9937963
• Molar Refractivity: 32.2481 cm^3
• Polarizability: 11.403848 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -42 to -41°C; -42 to -41.7°C; -42°C; -42--41.7 °C(lit.); -43 - -42°C
• Boiling Point: 102-105 °C(lit.); 102-105°C; 103-105°C
• Flash Point: 10°C; 10°C(50°F); 11 °C; 51.8 °F
• Density: 1.293; 1.293 g/mL at 25 °C(lit.); 1.295
• Refractive Index: 1.401; 1.4010; n20/D 1.401(lit.)
• Hydrophobicity(logP): 3.168

Safety Information

• Storage Warning: Highly Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-33; 26-37-60
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 95%; 98%; 98+%
• Linear Formula: FC6H4CF3

DETAILS

Sigma Aldrich - 195359

Packaging
5, 25 g in glass bottle